1-{[(2-fluorophenyl)carbamoyl]methyl}-3-(2-methylpropyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase编号: 668393
• 分子式: C19H19FN4O4
• 平均质量: 386.3769632
• 单一同位素质量: 386.13903333
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CC(=O)Nc1c(F)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(=O)n(c2c1ncc(c2)C(=O)O)CC(=O)Nc1ccccc1F)C
• InChI: InChI=1S/C19H19FN4O4/c1-11(2)9-24-17-15(7-12(8-21-17)18(26)27)23(19(24)28)10-16(25)22-14-6-4-3-5-13(14)20/h3-8,11H,9-10H2,1-2H3,(H,22,25)(H,26,27)
• InChIKey: ODFXNDHRQYXPFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(2-fluorophenyl)carbamoyl]methyl}-3-(2-methylpropyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 1-{[(2-fluorophenyl)carbamoyl]methyl}-3-(2-methylpropyl)-2-oxoimidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 1-{2-[(2-fluorophenyl)amino]-2-oxoethyl}-3-isobutyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7187054
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7880415
• LogD (pH = 7.4): -0.7289977
• Log P: 2.5690665
• 摩尔折射率: 99.9619 cm^3
• 极化性: 36.833782 Å^3
• 极化表面积: 102.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.59
• 极化表面积: 106.22 Å^2
• 可自由旋转的化学键: 6